REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1a8r_1_I DATA FIRST_RESID 1 DATA SEQUENCE PSLSKEAALV HEALVARGLE TPLRPPVHEM DNETRKSLIA GHMTEIMQLL DATA SEQUENCE NLDLADDSLM ETPHRIAKMY VDEIFSGLDY ANFPKITLIE NKMKVDEMVT DATA SEQUENCE VRDITLTSTC ESHFVTIDGK ATVAYIPKDS VIGLSKINRI VQFFAQRPQV DATA SEQUENCE QERLTQQILI ALQTLLGTNN VAVSIDAVHY CVKARGIRDA TSATTTTSLG DATA SEQUENCE GLFKSSQNTR HEFLRAVRHH N VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.311 177.300 0.019 0.000 1.155 1 P CA 0.000 63.110 63.100 0.016 0.000 0.800 1 P CB 0.000 31.707 31.700 0.012 0.000 0.726 2 S N -0.586 115.126 115.700 0.020 0.000 2.761 2 S HA 0.501 4.971 4.470 0.000 0.000 0.290 2 S C -1.497 173.119 174.600 0.027 0.000 1.222 2 S CA -0.768 57.446 58.200 0.023 0.000 0.954 2 S CB -0.079 63.129 63.200 0.014 0.000 1.281 2 S HN 0.077 nan 8.310 nan 0.000 0.527 3 L N 2.849 124.087 121.223 0.024 0.000 2.467 3 L HA 0.340 4.680 4.340 0.000 0.000 0.270 3 L C 0.936 177.809 176.870 0.004 0.000 1.205 3 L CA -0.343 54.510 54.840 0.022 0.000 0.828 3 L CB 0.619 42.678 42.059 -0.001 0.000 1.101 3 L HN 0.798 nan 8.230 nan 0.000 0.479 4 S N 1.377 117.083 115.700 0.009 0.000 2.600 4 S HA 0.151 4.621 4.470 0.000 0.000 0.265 4 S C 0.822 175.404 174.600 -0.029 0.000 1.325 4 S CA -0.686 57.519 58.200 0.007 0.000 1.002 4 S CB 1.148 64.376 63.200 0.046 0.000 0.921 4 S HN 0.595 nan 8.310 nan 0.000 0.554 5 K N 0.816 121.205 120.400 -0.018 0.000 2.063 5 K HA -0.169 4.151 4.320 0.000 0.000 0.208 5 K C 2.036 178.601 176.600 -0.057 0.000 1.048 5 K CA 2.003 58.270 56.287 -0.033 0.000 0.928 5 K CB -0.305 32.186 32.500 -0.014 0.000 0.713 5 K HN 0.652 nan 8.250 nan 0.000 0.442 6 E N 0.742 120.920 120.200 -0.037 0.000 2.047 6 E HA -0.148 4.202 4.350 0.000 0.000 0.191 6 E C 1.968 178.386 176.600 -0.304 0.000 0.987 6 E CA 1.287 57.653 56.400 -0.056 0.000 0.799 6 E CB -0.262 29.509 29.700 0.119 0.000 0.752 6 E HN 0.333 nan 8.360 nan 0.000 0.449 7 A N 1.212 123.783 122.820 -0.414 0.000 1.883 7 A HA -0.189 4.131 4.320 0.000 0.000 0.217 7 A C 2.385 179.687 177.584 -0.470 0.000 1.186 7 A CA 2.168 53.794 52.037 -0.686 0.000 0.624 7 A CB -1.035 17.812 19.000 -0.256 0.000 0.822 7 A HN 0.298 nan 8.150 nan 0.000 0.444 8 A N -0.319 122.339 122.820 -0.270 0.000 1.858 8 A HA -0.053 4.267 4.320 0.000 0.000 0.216 8 A C 2.215 179.685 177.584 -0.189 0.000 1.190 8 A CA 1.523 53.438 52.037 -0.205 0.000 0.617 8 A CB -0.709 18.215 19.000 -0.127 0.000 0.827 8 A HN 0.473 nan 8.150 nan 0.000 0.443 9 L N -0.518 120.614 121.223 -0.151 0.000 1.990 9 L HA -0.216 4.124 4.340 0.000 0.000 0.213 9 L C 2.616 179.434 176.870 -0.088 0.000 1.072 9 L CA 1.590 56.369 54.840 -0.103 0.000 0.755 9 L CB -0.756 41.264 42.059 -0.063 0.000 0.889 9 L HN 0.272 nan 8.230 nan 0.000 0.432 10 V N -0.670 119.182 119.914 -0.103 0.000 2.255 10 V HA -0.356 3.764 4.120 0.000 0.000 0.247 10 V C 2.531 178.665 176.094 0.066 0.000 1.051 10 V CA 2.225 64.535 62.300 0.018 0.000 1.018 10 V CB -0.825 31.028 31.823 0.051 0.000 0.641 10 V HN 0.525 nan 8.190 nan 0.000 0.445 11 H N 0.776 119.684 119.070 -0.271 0.000 2.319 11 H HA -0.191 4.365 4.556 0.000 0.000 0.297 11 H C 2.273 177.501 175.328 -0.167 0.000 1.097 11 H CA 2.414 58.243 56.048 -0.364 0.000 1.285 11 H CB -0.244 29.003 29.762 -0.858 0.000 1.368 11 H HN 0.580 nan 8.280 nan 0.000 0.495 12 E N -0.120 119.947 120.200 -0.222 0.000 2.038 12 E HA -0.159 4.191 4.350 0.000 0.000 0.195 12 E C 2.478 179.010 176.600 -0.114 0.000 1.000 12 E CA 1.057 57.315 56.400 -0.238 0.000 0.803 12 E CB -0.248 29.346 29.700 -0.176 0.000 0.750 12 E HN 0.568 nan 8.360 nan 0.000 0.448 13 A N 1.276 124.066 122.820 -0.051 0.000 1.917 13 A HA -0.206 4.114 4.320 0.000 0.000 0.219 13 A C 2.227 179.814 177.584 0.005 0.000 1.182 13 A CA 1.324 53.352 52.037 -0.015 0.000 0.633 13 A CB -0.748 18.257 19.000 0.008 0.000 0.819 13 A HN 0.142 nan 8.150 nan 0.000 0.448 14 L N -0.727 120.526 121.223 0.050 0.000 2.027 14 L HA -0.150 4.190 4.340 0.000 0.000 0.206 14 L C 2.554 179.455 176.870 0.052 0.000 1.074 14 L CA 1.129 56.012 54.840 0.072 0.000 0.745 14 L CB -0.705 41.457 42.059 0.171 0.000 0.898 14 L HN 0.251 nan 8.230 nan 0.000 0.433 15 V N 0.346 120.280 119.914 0.033 0.000 2.287 15 V HA -0.315 3.805 4.120 0.000 0.000 0.248 15 V C 2.822 178.901 176.094 -0.025 0.000 1.053 15 V CA 1.854 64.148 62.300 -0.009 0.000 1.027 15 V CB -0.956 30.796 31.823 -0.118 0.000 0.646 15 V HN 0.489 nan 8.190 nan 0.000 0.447 16 A N 0.081 122.877 122.820 -0.041 0.000 1.917 16 A HA -0.248 4.072 4.320 0.000 0.000 0.219 16 A C 2.218 179.790 177.584 -0.019 0.000 1.182 16 A CA 2.069 54.085 52.037 -0.035 0.000 0.633 16 A CB -0.453 18.524 19.000 -0.038 0.000 0.819 16 A HN 0.470 nan 8.150 nan 0.000 0.448 17 R N -1.255 119.239 120.500 -0.010 0.000 2.313 17 R HA 0.248 4.588 4.340 0.000 0.000 0.199 17 R C 1.298 177.596 176.300 -0.003 0.000 0.958 17 R CA 0.601 56.697 56.100 -0.007 0.000 1.047 17 R CB -0.624 29.671 30.300 -0.008 0.000 0.955 17 R HN 0.803 nan 8.270 nan 0.000 0.481 18 G N 0.424 109.225 108.800 0.002 0.000 2.198 18 G HA2 -0.270 3.690 3.960 0.000 0.000 0.260 18 G HA3 -0.270 3.690 3.960 0.000 0.000 0.260 18 G C 0.475 175.383 174.900 0.013 0.000 1.025 18 G CA 0.392 45.497 45.100 0.008 0.000 0.769 18 G HN 0.386 nan 8.290 nan 0.000 0.507 19 L N -0.521 120.712 121.223 0.017 0.000 2.607 19 L HA 0.226 4.566 4.340 0.000 0.000 0.228 19 L C 1.204 178.094 176.870 0.034 0.000 1.123 19 L CA -0.262 54.584 54.840 0.010 0.000 0.890 19 L CB 0.012 42.061 42.059 -0.017 0.000 1.103 19 L HN 0.167 nan 8.230 nan 0.000 0.468 20 E N 1.130 121.375 120.200 0.076 0.000 2.415 20 E HA 0.040 4.390 4.350 0.000 0.000 0.262 20 E C -0.018 176.630 176.600 0.080 0.000 1.038 20 E CA 0.226 56.699 56.400 0.123 0.000 0.921 20 E CB 0.825 30.637 29.700 0.186 0.000 0.950 20 E HN -0.005 nan 8.360 nan 0.000 0.438 21 T N 4.608 119.212 114.554 0.083 0.000 2.916 21 T HA 0.118 4.468 4.350 0.000 0.000 0.303 21 T C -2.162 172.554 174.700 0.027 0.000 1.025 21 T CA -0.991 61.132 62.100 0.038 0.000 1.142 21 T CB 0.243 69.122 68.868 0.018 0.000 0.947 21 T HN 0.127 nan 8.240 nan 0.000 0.544 22 P HA 0.131 nan 4.420 nan 0.000 0.248 22 P C -0.962 176.331 177.300 -0.012 0.000 1.254 22 P CA 0.052 63.152 63.100 -0.001 0.000 1.252 22 P CB -0.138 31.554 31.700 -0.013 0.000 1.465 23 L N 3.376 124.605 121.223 0.009 0.000 2.386 23 L HA 0.482 4.822 4.340 0.000 0.000 0.271 23 L C -0.177 176.705 176.870 0.019 0.000 0.993 23 L CA -0.813 54.029 54.840 0.004 0.000 0.819 23 L CB 1.790 43.858 42.059 0.014 0.000 1.294 23 L HN 0.065 nan 8.230 nan 0.000 0.414 24 R N 4.058 124.563 120.500 0.007 0.000 2.404 24 R HA 0.542 4.882 4.340 0.000 0.000 0.291 24 R C -2.188 174.122 176.300 0.017 0.000 1.025 24 R CA -1.600 54.505 56.100 0.008 0.000 0.991 24 R CB 0.370 30.666 30.300 -0.007 0.000 1.053 24 R HN 0.500 nan 8.270 nan 0.000 0.479 25 P HA 0.044 nan 4.420 nan 0.000 0.268 25 P C -2.385 174.917 177.300 0.003 0.000 1.208 25 P CA -0.918 62.196 63.100 0.023 0.000 0.777 25 P CB 0.064 31.773 31.700 0.014 0.000 0.875 26 P HA -0.067 nan 4.420 nan 0.000 0.250 26 P C 0.763 178.038 177.300 -0.042 0.000 1.198 26 P CA 0.438 63.541 63.100 0.006 0.000 1.118 26 P CB -0.124 31.592 31.700 0.027 0.000 1.208 27 V N 2.006 121.868 119.914 -0.087 0.000 2.407 27 V HA -0.167 3.953 4.120 0.000 0.000 0.248 27 V C 0.689 176.507 176.094 -0.460 0.000 1.055 27 V CA 1.532 63.677 62.300 -0.259 0.000 1.049 27 V CB -1.001 30.670 31.823 -0.254 0.000 0.662 27 V HN 0.595 nan 8.190 nan 0.000 0.455 28 H N -1.848 117.236 119.070 0.023 0.000 2.954 28 H HA 0.338 4.894 4.556 0.000 0.000 0.361 28 H C -0.601 174.742 175.328 0.026 0.000 1.122 28 H CA -0.606 55.455 56.048 0.023 0.000 1.217 28 H CB 1.236 31.011 29.762 0.022 0.000 1.776 28 H HN 0.166 nan 8.280 nan 0.000 0.533 29 E N 3.244 123.536 120.200 0.152 0.000 2.346 29 E HA 0.058 4.408 4.350 0.000 0.000 0.317 29 E C -0.454 176.196 176.600 0.084 0.000 1.404 29 E CA -0.175 56.282 56.400 0.094 0.000 1.534 29 E CB 0.343 30.084 29.700 0.069 0.000 1.309 29 E HN 0.307 nan 8.360 nan 0.000 0.499 30 M N 1.911 121.566 119.600 0.092 0.000 2.188 30 M HA 0.087 4.567 4.480 0.000 0.000 0.357 30 M C 0.002 176.333 176.300 0.053 0.000 1.204 30 M CA -0.473 54.865 55.300 0.063 0.000 1.095 30 M CB 0.857 33.494 32.600 0.063 0.000 1.604 30 M HN 0.077 nan 8.290 nan 0.000 0.464 31 D N 3.131 123.555 120.400 0.040 0.000 2.488 31 D HA -0.051 4.589 4.640 0.000 0.000 0.238 31 D C 0.416 176.739 176.300 0.039 0.000 1.138 31 D CA 0.321 54.343 54.000 0.037 0.000 0.873 31 D CB 0.753 41.571 40.800 0.029 0.000 1.183 31 D HN 0.743 nan 8.370 nan 0.000 0.458 32 N N 2.874 121.598 118.700 0.040 0.000 2.133 32 N HA -0.227 4.513 4.740 0.000 0.000 0.193 32 N C 1.303 176.832 175.510 0.031 0.000 1.012 32 N CA 1.454 54.528 53.050 0.039 0.000 0.871 32 N CB -0.012 38.496 38.487 0.036 0.000 1.011 32 N HN 0.585 nan 8.380 nan 0.000 0.435 33 E N -0.494 119.722 120.200 0.027 0.000 2.085 33 E HA -0.167 4.183 4.350 0.000 0.000 0.194 33 E C 1.659 178.273 176.600 0.024 0.000 0.994 33 E CA 1.641 58.054 56.400 0.022 0.000 0.801 33 E CB -0.202 29.514 29.700 0.026 0.000 0.743 33 E HN 0.416 nan 8.360 nan 0.000 0.453 34 T N 0.715 115.285 114.554 0.027 0.000 2.777 34 T HA -0.111 4.239 4.350 0.000 0.000 0.266 34 T C 1.786 176.508 174.700 0.037 0.000 1.040 34 T CA 0.886 63.002 62.100 0.027 0.000 1.141 34 T CB -0.135 68.746 68.868 0.023 0.000 0.868 34 T HN 0.121 nan 8.240 nan 0.000 0.444 35 R N 1.151 121.679 120.500 0.048 0.000 2.083 35 R HA -0.067 4.273 4.340 0.000 0.000 0.237 35 R C 2.577 178.918 176.300 0.068 0.000 1.137 35 R CA 1.344 57.485 56.100 0.069 0.000 0.951 35 R CB -0.211 30.134 30.300 0.076 0.000 0.851 35 R HN 0.391 nan 8.270 nan 0.000 0.434 36 K N 0.314 120.736 120.400 0.037 0.000 2.097 36 K HA -0.116 4.204 4.320 0.000 0.000 0.206 36 K C 2.307 178.906 176.600 -0.003 0.000 1.049 36 K CA 1.817 58.104 56.287 0.000 0.000 0.933 36 K CB -0.078 32.383 32.500 -0.065 0.000 0.717 36 K HN 0.239 nan 8.250 nan 0.000 0.442 37 S N 1.373 117.080 115.700 0.012 0.000 2.371 37 S HA -0.075 4.395 4.470 0.000 0.000 0.224 37 S C 2.093 176.697 174.600 0.007 0.000 1.029 37 S CA 0.679 58.888 58.200 0.015 0.000 0.978 37 S CB -0.573 62.638 63.200 0.018 0.000 0.833 37 S HN 0.150 nan 8.310 nan 0.000 0.466 38 L N 1.010 122.245 121.223 0.020 0.000 2.017 38 L HA -0.034 4.306 4.340 0.000 0.000 0.208 38 L C 2.672 179.576 176.870 0.057 0.000 1.073 38 L CA 1.393 56.234 54.840 0.002 0.000 0.745 38 L CB -0.680 41.420 42.059 0.068 0.000 0.894 38 L HN 0.287 nan 8.230 nan 0.000 0.432 39 I N -0.043 120.625 120.570 0.163 0.000 2.226 39 I HA -0.300 3.870 4.170 0.000 0.000 0.245 39 I C 2.842 179.062 176.117 0.172 0.000 1.100 39 I CA 1.178 62.629 61.300 0.252 0.000 1.374 39 I CB -0.524 37.619 38.000 0.239 0.000 1.057 39 I HN 0.223 nan 8.210 nan 0.000 0.413 40 A N 1.085 123.951 122.820 0.078 0.000 1.908 40 A HA -0.160 4.160 4.320 0.000 0.000 0.218 40 A C 2.445 180.052 177.584 0.039 0.000 1.181 40 A CA 2.040 54.106 52.037 0.048 0.000 0.627 40 A CB -1.463 17.554 19.000 0.028 0.000 0.818 40 A HN 0.470 nan 8.150 nan 0.000 0.445 41 G N -1.168 107.622 108.800 -0.017 0.000 2.459 41 G HA2 -0.284 3.676 3.960 0.000 0.000 0.217 41 G HA3 -0.284 3.676 3.960 0.000 0.000 0.217 41 G C 1.496 176.362 174.900 -0.058 0.000 1.183 41 G CA 1.133 46.186 45.100 -0.078 0.000 0.776 41 G HN 0.659 nan 8.290 nan 0.000 0.552 42 H N -0.147 118.955 119.070 0.054 0.000 2.352 42 H HA -0.044 4.512 4.556 0.000 0.000 0.299 42 H C 2.776 178.142 175.328 0.064 0.000 1.097 42 H CA 1.494 57.577 56.048 0.058 0.000 1.311 42 H CB -0.223 29.581 29.762 0.070 0.000 1.377 42 H HN 0.196 nan 8.280 nan 0.000 0.504 43 M N 0.246 119.962 119.600 0.193 0.000 2.159 43 M HA -0.105 4.375 4.480 0.000 0.000 0.263 43 M C 2.283 178.635 176.300 0.086 0.000 1.063 43 M CA 1.096 56.477 55.300 0.135 0.000 1.110 43 M CB -1.161 31.506 32.600 0.111 0.000 1.374 43 M HN 0.172 nan 8.290 nan 0.000 0.411 44 T N 0.325 114.918 114.554 0.065 0.000 2.708 44 T HA -0.135 4.215 4.350 0.000 0.000 0.266 44 T C 1.780 176.506 174.700 0.044 0.000 1.037 44 T CA 1.173 63.298 62.100 0.042 0.000 1.146 44 T CB -0.110 68.774 68.868 0.026 0.000 0.865 44 T HN 0.307 nan 8.240 nan 0.000 0.435 45 E N 0.973 121.204 120.200 0.052 0.000 2.038 45 E HA -0.078 4.272 4.350 0.000 0.000 0.195 45 E C 2.324 178.959 176.600 0.059 0.000 1.000 45 E CA 0.962 57.395 56.400 0.055 0.000 0.803 45 E CB -0.509 29.235 29.700 0.075 0.000 0.750 45 E HN 0.507 nan 8.360 nan 0.000 0.448 46 I N 0.759 121.375 120.570 0.076 0.000 2.118 46 I HA -0.330 3.840 4.170 0.000 0.000 0.241 46 I C 2.682 178.831 176.117 0.052 0.000 1.070 46 I CA 1.303 62.644 61.300 0.067 0.000 1.327 46 I CB -0.366 37.684 38.000 0.084 0.000 1.034 46 I HN 0.107 nan 8.210 nan 0.000 0.405 47 M N -0.270 119.361 119.600 0.051 0.000 2.149 47 M HA -0.265 4.215 4.480 0.000 0.000 0.261 47 M C 2.316 178.635 176.300 0.031 0.000 1.064 47 M CA 1.827 57.150 55.300 0.038 0.000 1.102 47 M CB -0.448 32.173 32.600 0.035 0.000 1.369 47 M HN 0.279 nan 8.290 nan 0.000 0.408 48 Q N 0.262 120.081 119.800 0.031 0.000 2.079 48 Q HA -0.090 4.250 4.340 0.000 0.000 0.200 48 Q C 2.077 178.091 176.000 0.025 0.000 0.974 48 Q CA 1.132 56.950 55.803 0.025 0.000 0.840 48 Q CB -0.176 28.576 28.738 0.024 0.000 0.898 48 Q HN 0.533 nan 8.270 nan 0.000 0.430 49 L N 0.329 121.569 121.223 0.029 0.000 2.191 49 L HA -0.171 4.169 4.340 0.000 0.000 0.212 49 L C 1.847 178.732 176.870 0.025 0.000 1.103 49 L CA 0.797 55.653 54.840 0.027 0.000 0.769 49 L CB -0.172 41.906 42.059 0.031 0.000 0.908 49 L HN 0.249 nan 8.230 nan 0.000 0.438 50 L N -0.632 120.607 121.223 0.027 0.000 2.591 50 L HA 0.081 4.421 4.340 0.000 0.000 0.228 50 L C 0.333 177.215 176.870 0.020 0.000 1.133 50 L CA -0.113 54.741 54.840 0.025 0.000 0.880 50 L CB -0.232 41.844 42.059 0.029 0.000 1.033 50 L HN 0.343 nan 8.230 nan 0.000 0.450 51 N N 0.389 119.101 118.700 0.019 0.000 2.747 51 N HA -0.165 4.575 4.740 0.000 0.000 0.249 51 N C -0.368 175.150 175.510 0.014 0.000 1.107 51 N CA 0.708 53.768 53.050 0.015 0.000 0.707 51 N CB -1.707 36.788 38.487 0.013 0.000 1.054 51 N HN 0.301 nan 8.380 nan 0.000 0.555 52 L N 0.570 121.803 121.223 0.016 0.000 2.305 52 L HA 0.209 4.549 4.340 0.000 0.000 0.281 52 L C 0.927 177.803 176.870 0.011 0.000 1.085 52 L CA -0.483 54.365 54.840 0.013 0.000 0.813 52 L CB 0.687 42.755 42.059 0.016 0.000 1.157 52 L HN -0.060 nan 8.230 nan 0.000 0.436 53 D N 3.486 123.891 120.400 0.008 0.000 2.455 53 D HA 0.094 4.734 4.640 0.000 0.000 0.234 53 D C 1.025 177.328 176.300 0.005 0.000 1.224 53 D CA 0.042 54.046 54.000 0.006 0.000 0.999 53 D CB 0.427 41.229 40.800 0.004 0.000 1.072 53 D HN 0.405 nan 8.370 nan 0.000 0.514 54 L N 2.258 123.485 121.223 0.007 0.000 2.642 54 L HA -0.089 4.251 4.340 0.000 0.000 0.236 54 L C 2.105 178.977 176.870 0.002 0.000 1.169 54 L CA 0.540 55.383 54.840 0.006 0.000 0.851 54 L CB -0.256 41.809 42.059 0.010 0.000 0.968 54 L HN 0.420 nan 8.230 nan 0.000 0.453 55 A N -0.795 122.026 122.820 0.001 0.000 2.021 55 A HA -0.118 4.202 4.320 0.000 0.000 0.216 55 A C 0.917 178.499 177.584 -0.004 0.000 1.163 55 A CA 0.161 52.197 52.037 -0.002 0.000 0.676 55 A CB -0.279 18.720 19.000 -0.001 0.000 0.818 55 A HN 0.375 nan 8.150 nan 0.000 0.453 56 D N 0.527 120.926 120.400 -0.003 0.000 2.455 56 D HA 0.067 4.707 4.640 0.000 0.000 0.241 56 D C 1.010 177.306 176.300 -0.007 0.000 1.138 56 D CA 0.544 54.541 54.000 -0.004 0.000 0.877 56 D CB 0.667 41.465 40.800 -0.003 0.000 1.187 56 D HN 0.363 nan 8.370 nan 0.000 0.451 57 D N 1.679 122.074 120.400 -0.009 0.000 2.158 57 D HA -0.237 4.403 4.640 0.000 0.000 0.197 57 D C 1.613 177.905 176.300 -0.013 0.000 0.995 57 D CA 1.363 55.356 54.000 -0.012 0.000 0.846 57 D CB -0.645 40.147 40.800 -0.013 0.000 0.941 57 D HN 0.282 nan 8.370 nan 0.000 0.456 58 S N -0.972 114.722 115.700 -0.011 0.000 2.402 58 S HA 0.025 4.495 4.470 0.000 0.000 0.229 58 S C 1.964 176.558 174.600 -0.010 0.000 1.021 58 S CA 0.433 58.626 58.200 -0.012 0.000 0.974 58 S CB -0.202 62.991 63.200 -0.010 0.000 0.800 58 S HN 0.326 nan 8.310 nan 0.000 0.484 59 L N 0.296 121.515 121.223 -0.007 0.000 2.408 59 L HA 0.221 4.561 4.340 0.000 0.000 0.215 59 L C 2.421 179.291 176.870 -0.001 0.000 1.081 59 L CA 0.409 55.247 54.840 -0.003 0.000 0.840 59 L CB -0.394 41.666 42.059 0.001 0.000 1.002 59 L HN 0.383 nan 8.230 nan 0.000 0.468 60 M N 0.245 119.842 119.600 -0.004 0.000 2.124 60 M HA -0.294 4.186 4.480 0.000 0.000 0.253 60 M C 1.653 177.952 176.300 -0.002 0.000 1.077 60 M CA 1.974 57.272 55.300 -0.004 0.000 1.085 60 M CB 0.019 32.612 32.600 -0.012 0.000 1.320 60 M HN 0.141 nan 8.290 nan 0.000 0.404 61 E N -0.691 119.505 120.200 -0.007 0.000 2.489 61 E HA 0.001 4.351 4.350 0.000 0.000 0.193 61 E C 1.752 178.372 176.600 0.033 0.000 1.057 61 E CA 0.812 57.213 56.400 0.001 0.000 0.866 61 E CB -0.289 29.393 29.700 -0.030 0.000 0.916 61 E HN 0.568 nan 8.360 nan 0.000 0.500 62 T N 1.489 116.052 114.554 0.015 0.000 2.665 62 T HA -0.138 4.212 4.350 0.000 0.000 0.268 62 T C -0.831 173.875 174.700 0.008 0.000 1.035 62 T CA 1.393 63.495 62.100 0.004 0.000 1.151 62 T CB -1.120 67.745 68.868 -0.005 0.000 0.862 62 T HN 0.166 nan 8.240 nan 0.000 0.438 63 P HA -0.153 nan 4.420 nan 0.000 0.216 63 P C 1.464 178.783 177.300 0.033 0.000 1.153 63 P CA 1.085 64.205 63.100 0.033 0.000 0.858 63 P CB -0.129 31.600 31.700 0.048 0.000 0.789 64 H N 0.029 119.083 119.070 -0.027 0.000 2.326 64 H HA -0.016 4.540 4.556 0.000 0.000 0.301 64 H C 1.987 177.283 175.328 -0.054 0.000 1.081 64 H CA 1.526 57.557 56.048 -0.029 0.000 1.334 64 H CB -0.031 29.717 29.762 -0.023 0.000 1.385 64 H HN -0.019 nan 8.280 nan 0.000 0.504 65 R N -0.089 120.459 120.500 0.079 0.000 2.081 65 R HA -0.084 4.256 4.340 0.000 0.000 0.235 65 R C 2.709 178.914 176.300 -0.159 0.000 1.131 65 R CA 1.517 57.608 56.100 -0.014 0.000 0.960 65 R CB -0.063 30.231 30.300 -0.010 0.000 0.856 65 R HN 0.360 nan 8.270 nan 0.000 0.436 66 I N 0.339 120.790 120.570 -0.198 0.000 2.252 66 I HA -0.220 3.950 4.170 0.000 0.000 0.245 66 I C 2.621 178.465 176.117 -0.455 0.000 1.102 66 I CA 1.064 62.123 61.300 -0.402 0.000 1.385 66 I CB -0.475 37.322 38.000 -0.338 0.000 1.064 66 I HN 0.181 nan 8.210 nan 0.000 0.414 67 A N 1.014 123.700 122.820 -0.223 0.000 1.883 67 A HA -0.280 4.040 4.320 0.000 0.000 0.217 67 A C 2.420 179.927 177.584 -0.128 0.000 1.186 67 A CA 2.052 54.028 52.037 -0.102 0.000 0.624 67 A CB -0.600 18.338 19.000 -0.103 0.000 0.822 67 A HN 0.344 nan 8.150 nan 0.000 0.444 68 K N -0.958 119.304 120.400 -0.230 0.000 2.063 68 K HA -0.164 4.156 4.320 0.000 0.000 0.208 68 K C 2.173 178.688 176.600 -0.142 0.000 1.048 68 K CA 1.754 57.929 56.287 -0.186 0.000 0.928 68 K CB -0.262 32.120 32.500 -0.196 0.000 0.713 68 K HN 0.546 nan 8.250 nan 0.000 0.442 69 M N -0.122 119.351 119.600 -0.212 0.000 2.086 69 M HA -0.219 4.261 4.480 0.000 0.000 0.261 69 M C 1.663 177.829 176.300 -0.223 0.000 1.067 69 M CA 1.654 56.803 55.300 -0.252 0.000 1.116 69 M CB -0.154 32.231 32.600 -0.359 0.000 1.348 69 M HN 0.138 nan 8.290 nan 0.000 0.407 70 Y N -0.160 120.017 120.300 -0.205 0.000 2.114 70 Y HA -0.170 4.380 4.550 0.000 0.000 0.284 70 Y C 2.475 178.378 175.900 0.005 0.000 1.143 70 Y CA 1.341 59.339 58.100 -0.171 0.000 1.135 70 Y CB -1.401 37.109 38.460 0.083 0.000 0.980 70 Y HN 0.053 nan 8.280 nan 0.000 0.499 71 V N 0.204 120.230 119.914 0.186 0.000 2.239 71 V HA -0.223 3.897 4.120 0.000 0.000 0.242 71 V C 1.859 177.988 176.094 0.060 0.000 1.038 71 V CA 2.253 64.628 62.300 0.124 0.000 1.002 71 V CB -0.530 31.340 31.823 0.079 0.000 0.641 71 V HN 0.288 nan 8.190 nan 0.000 0.449 72 D N -0.982 119.422 120.400 0.006 0.000 2.249 72 D HA -0.013 4.627 4.640 0.000 0.000 0.205 72 D C 1.821 178.098 176.300 -0.039 0.000 0.962 72 D CA 0.700 54.692 54.000 -0.013 0.000 0.860 72 D CB 0.342 41.126 40.800 -0.026 0.000 0.955 72 D HN 0.605 nan 8.370 nan 0.000 0.505 73 E N 0.587 120.739 120.200 -0.080 0.000 2.430 73 E HA 0.128 4.478 4.350 0.000 0.000 0.253 73 E C 2.243 178.747 176.600 -0.159 0.000 0.903 73 E CA -0.236 56.094 56.400 -0.116 0.000 1.082 73 E CB -0.080 29.536 29.700 -0.141 0.000 1.751 73 E HN 0.073 nan 8.360 nan 0.000 0.530 74 I N -0.620 119.778 120.570 -0.286 0.000 2.502 74 I HA -0.168 4.003 4.170 0.000 0.000 0.258 74 I C 0.922 176.857 176.117 -0.304 0.000 1.172 74 I CA 1.409 62.481 61.300 -0.379 0.000 1.430 74 I CB -0.189 37.475 38.000 -0.559 0.000 1.086 74 I HN 0.007 nan 8.210 nan 0.000 0.440 75 F N 1.580 121.475 119.950 -0.091 0.000 2.668 75 F HA 0.258 4.785 4.527 0.000 0.000 0.301 75 F C 2.391 178.107 175.800 -0.140 0.000 1.106 75 F CA -0.450 57.467 58.000 -0.137 0.000 1.289 75 F CB -0.724 38.196 39.000 -0.134 0.000 1.006 75 F HN 0.142 nan 8.300 nan 0.000 0.535 76 S N -0.333 115.376 115.700 0.016 0.000 2.402 76 S HA -0.179 4.291 4.470 0.000 0.000 0.233 76 S C 2.372 176.911 174.600 -0.101 0.000 1.030 76 S CA 1.410 59.600 58.200 -0.017 0.000 1.003 76 S CB -1.104 62.085 63.200 -0.018 0.000 0.813 76 S HN 0.389 nan 8.310 nan 0.000 0.477 77 G N 1.241 109.871 108.800 -0.284 0.000 2.535 77 G HA2 0.050 4.010 3.960 0.000 0.000 0.218 77 G HA3 0.050 4.010 3.960 0.000 0.000 0.218 77 G C 1.274 175.656 174.900 -0.862 0.000 1.122 77 G CA 0.565 45.138 45.100 -0.878 0.000 0.769 77 G HN 0.548 nan 8.290 nan 0.000 0.549 78 L N -0.176 120.836 121.223 -0.352 0.000 2.217 78 L HA 0.082 4.422 4.340 0.000 0.000 0.211 78 L C 0.759 177.568 176.870 -0.101 0.000 1.107 78 L CA 0.309 55.019 54.840 -0.216 0.000 0.783 78 L CB -0.013 41.982 42.059 -0.106 0.000 0.919 78 L HN 0.069 nan 8.230 nan 0.000 0.442 79 D N -1.154 119.224 120.400 -0.036 0.000 2.359 79 D HA 0.030 4.670 4.640 0.000 0.000 0.230 79 D C 0.552 176.976 176.300 0.206 0.000 1.118 79 D CA -0.350 53.707 54.000 0.096 0.000 0.844 79 D CB 0.780 41.632 40.800 0.087 0.000 1.059 79 D HN 0.006 nan 8.370 nan 0.000 0.493 80 Y N 2.352 122.774 120.300 0.203 0.000 2.651 80 Y HA -0.081 4.469 4.550 0.000 0.000 0.296 80 Y C 2.243 178.212 175.900 0.116 0.000 1.150 80 Y CA 0.905 59.132 58.100 0.211 0.000 1.348 80 Y CB -0.030 38.448 38.460 0.030 0.000 0.983 80 Y HN 0.600 nan 8.280 nan 0.000 0.555 81 A N -0.129 122.820 122.820 0.215 0.000 2.119 81 A HA -0.123 4.197 4.320 0.000 0.000 0.217 81 A C 1.640 179.290 177.584 0.109 0.000 1.153 81 A CA 1.261 53.380 52.037 0.135 0.000 0.692 81 A CB -0.267 18.795 19.000 0.103 0.000 0.799 81 A HN 0.371 nan 8.150 nan 0.000 0.458 82 N N -1.005 117.780 118.700 0.141 0.000 2.235 82 N HA 0.126 4.866 4.740 0.000 0.000 0.209 82 N C -0.406 175.081 175.510 -0.038 0.000 1.122 82 N CA -0.203 52.908 53.050 0.102 0.000 0.845 82 N CB -0.023 38.562 38.487 0.164 0.000 1.004 82 N HN 0.448 nan 8.380 nan 0.000 0.499 83 F N 4.392 124.108 119.950 -0.391 0.000 2.529 83 F HA 0.184 4.711 4.527 0.000 0.000 0.365 83 F C -1.580 173.949 175.800 -0.451 0.000 1.102 83 F CA -1.883 55.575 58.000 -0.904 0.000 1.271 83 F CB 0.450 39.049 39.000 -0.669 0.000 1.120 83 F HN 0.009 nan 8.300 nan 0.000 0.579 84 P HA 0.015 nan 4.420 nan 0.000 0.269 84 P C -1.464 175.648 177.300 -0.314 0.000 1.209 84 P CA -0.214 62.559 63.100 -0.545 0.000 0.776 84 P CB 0.538 31.887 31.700 -0.585 0.000 0.876 85 K N 2.436 122.746 120.400 -0.149 0.000 2.349 85 K HA 0.280 4.600 4.320 0.000 0.000 0.288 85 K C 0.229 176.793 176.600 -0.061 0.000 1.058 85 K CA -0.420 55.836 56.287 -0.052 0.000 0.953 85 K CB 0.286 32.765 32.500 -0.034 0.000 0.997 85 K HN 0.364 nan 8.250 nan 0.000 0.477 86 I N 3.205 123.770 120.570 -0.008 0.000 2.353 86 I HA 0.134 4.304 4.170 0.000 0.000 0.293 86 I C 0.707 176.825 176.117 0.002 0.000 0.992 86 I CA -0.301 60.995 61.300 -0.007 0.000 1.268 86 I CB 0.981 39.011 38.000 0.051 0.000 1.387 86 I HN 0.649 nan 8.210 nan 0.000 0.478 87 T N 5.510 120.060 114.554 -0.008 0.000 2.861 87 T HA 0.830 5.180 4.350 0.000 0.000 0.287 87 T C -0.699 174.005 174.700 0.006 0.000 1.003 87 T CA -0.702 61.399 62.100 0.002 0.000 0.977 87 T CB 1.725 70.593 68.868 -0.000 0.000 0.996 87 T HN 0.356 nan 8.240 nan 0.000 0.448 88 L N 3.102 124.333 121.223 0.014 0.000 2.350 88 L HA 0.790 5.130 4.340 0.000 0.000 0.260 88 L C -0.560 176.327 176.870 0.029 0.000 1.015 88 L CA -1.512 53.342 54.840 0.023 0.000 0.821 88 L CB 2.265 44.337 42.059 0.023 0.000 1.370 88 L HN 0.840 nan 8.230 nan 0.000 0.416 89 I N -2.404 118.190 120.570 0.039 0.000 2.730 89 I HA 0.503 4.673 4.170 0.000 0.000 0.298 89 I C -0.415 175.728 176.117 0.042 0.000 1.089 89 I CA -0.748 60.574 61.300 0.036 0.000 1.041 89 I CB 2.070 40.091 38.000 0.035 0.000 1.235 89 I HN 0.615 nan 8.210 nan 0.000 0.423 90 E N 3.364 123.584 120.200 0.034 0.000 2.502 90 E HA -0.125 4.225 4.350 0.000 0.000 0.261 90 E C -0.095 176.528 176.600 0.038 0.000 0.974 90 E CA 0.031 56.451 56.400 0.034 0.000 0.936 90 E CB 0.516 30.231 29.700 0.025 0.000 0.926 90 E HN 0.659 nan 8.360 nan 0.000 0.459 91 N N 4.011 122.736 118.700 0.042 0.000 3.193 91 N HA -0.014 4.726 4.740 0.000 0.000 0.312 91 N C 0.116 175.642 175.510 0.027 0.000 1.261 91 N CA 0.257 53.332 53.050 0.041 0.000 1.208 91 N CB 0.105 38.621 38.487 0.048 0.000 1.471 91 N HN 0.392 nan 8.380 nan 0.000 0.548 92 K N 0.306 120.720 120.400 0.024 0.000 2.211 92 K HA -0.085 4.235 4.320 0.000 0.000 0.203 92 K C 1.246 177.855 176.600 0.014 0.000 1.050 92 K CA 1.171 57.468 56.287 0.017 0.000 0.945 92 K CB 0.039 32.549 32.500 0.016 0.000 0.732 92 K HN 0.351 nan 8.250 nan 0.000 0.451 93 M N 0.973 120.582 119.600 0.016 0.000 2.446 93 M HA -0.063 4.417 4.480 0.000 0.000 0.263 93 M C 0.044 176.347 176.300 0.006 0.000 1.066 93 M CA 1.168 56.475 55.300 0.011 0.000 1.087 93 M CB -0.480 32.127 32.600 0.011 0.000 1.406 93 M HN -0.031 nan 8.290 nan 0.000 0.459 94 K N -0.222 120.182 120.400 0.008 0.000 3.096 94 K HA -0.124 4.196 4.320 0.000 0.000 0.266 94 K C -0.994 175.603 176.600 -0.004 0.000 1.043 94 K CA -0.103 56.186 56.287 0.004 0.000 0.758 94 K CB -2.389 30.112 32.500 0.002 0.000 1.260 94 K HN 0.203 nan 8.250 nan 0.000 0.481 95 V N 2.266 122.176 119.914 -0.007 0.000 2.470 95 V HA 0.030 4.151 4.120 0.000 0.000 0.276 95 V C 0.982 177.055 176.094 -0.035 0.000 1.040 95 V CA 0.555 62.841 62.300 -0.024 0.000 1.008 95 V CB 1.057 32.859 31.823 -0.035 0.000 0.990 95 V HN 0.415 nan 8.190 nan 0.000 0.477 96 D N 2.581 122.957 120.400 -0.039 0.000 2.740 96 D HA 0.205 4.845 4.640 0.000 0.000 0.301 96 D C 0.025 176.289 176.300 -0.060 0.000 1.408 96 D CA -0.311 53.661 54.000 -0.046 0.000 0.808 96 D CB 0.570 41.350 40.800 -0.034 0.000 1.128 96 D HN 0.392 nan 8.370 nan 0.000 0.465 97 E N 0.957 121.117 120.200 -0.067 0.000 2.288 97 E HA 0.316 4.666 4.350 0.000 0.000 0.268 97 E C 0.470 177.019 176.600 -0.084 0.000 0.885 97 E CA -0.757 55.607 56.400 -0.061 0.000 0.767 97 E CB 2.483 32.161 29.700 -0.036 0.000 1.220 97 E HN 0.298 nan 8.360 nan 0.000 0.427 98 M N -0.257 119.316 119.600 -0.045 0.000 2.250 98 M HA 0.302 4.782 4.480 0.000 0.000 0.325 98 M C -0.380 175.879 176.300 -0.068 0.000 1.084 98 M CA -0.214 55.071 55.300 -0.026 0.000 1.161 98 M CB 0.208 32.937 32.600 0.215 0.000 1.481 98 M HN -0.030 nan 8.290 nan 0.000 0.449 99 V N 2.517 122.320 119.914 -0.185 0.000 2.417 99 V HA 0.460 4.580 4.120 0.000 0.000 0.291 99 V C -0.222 175.889 176.094 0.029 0.000 1.024 99 V CA -0.434 61.791 62.300 -0.125 0.000 0.861 99 V CB 1.778 33.440 31.823 -0.268 0.000 0.985 99 V HN 1.038 nan 8.190 nan 0.000 0.436 100 T N 4.216 118.817 114.554 0.079 0.000 2.824 100 T HA 0.599 4.949 4.350 0.000 0.000 0.282 100 T C -0.521 174.236 174.700 0.095 0.000 0.993 100 T CA -0.494 61.678 62.100 0.120 0.000 0.967 100 T CB 1.818 70.753 68.868 0.112 0.000 0.960 100 T HN 0.293 nan 8.240 nan 0.000 0.441 101 V N 4.792 124.769 119.914 0.106 0.000 2.350 101 V HA 0.489 4.609 4.120 0.000 0.000 0.285 101 V C 0.349 176.473 176.094 0.049 0.000 1.014 101 V CA -0.947 61.398 62.300 0.074 0.000 0.831 101 V CB 0.919 32.791 31.823 0.081 0.000 1.000 101 V HN 0.837 nan 8.190 nan 0.000 0.433 102 R N 2.487 122.998 120.500 0.019 0.000 2.758 102 R HA 0.585 4.925 4.340 0.000 0.000 0.265 102 R C -0.503 175.793 176.300 -0.007 0.000 1.016 102 R CA -0.721 55.371 56.100 -0.014 0.000 1.040 102 R CB 0.830 31.097 30.300 -0.055 0.000 1.152 102 R HN 0.555 nan 8.270 nan 0.000 0.503 103 D N 0.437 120.824 120.400 -0.022 0.000 2.708 103 D HA -0.162 4.478 4.640 0.000 0.000 0.236 103 D C -0.367 175.931 176.300 -0.004 0.000 1.146 103 D CA 0.998 54.988 54.000 -0.017 0.000 0.662 103 D CB -0.923 39.869 40.800 -0.013 0.000 1.059 103 D HN 0.502 nan 8.370 nan 0.000 0.428 104 I N 1.105 121.677 120.570 0.003 0.000 2.517 104 I HA -0.047 4.123 4.170 0.000 0.000 0.285 104 I C 1.332 177.451 176.117 0.005 0.000 1.106 104 I CA 0.327 61.633 61.300 0.009 0.000 1.402 104 I CB 0.553 38.565 38.000 0.019 0.000 1.399 104 I HN -0.201 nan 8.210 nan 0.000 0.535 105 T N 8.002 122.557 114.554 0.002 0.000 2.908 105 T HA 0.193 4.543 4.350 0.000 0.000 0.301 105 T C -0.236 174.464 174.700 0.001 0.000 1.019 105 T CA 0.244 62.343 62.100 -0.001 0.000 1.152 105 T CB 0.210 69.076 68.868 -0.003 0.000 0.966 105 T HN 0.358 nan 8.240 nan 0.000 0.540 106 L N 4.555 125.778 121.223 -0.000 0.000 2.439 106 L HA 0.581 4.921 4.340 0.000 0.000 0.270 106 L C -0.358 176.508 176.870 -0.006 0.000 0.972 106 L CA -0.526 54.314 54.840 0.001 0.000 0.836 106 L CB 1.741 43.804 42.059 0.006 0.000 1.255 106 L HN 0.742 nan 8.230 nan 0.000 0.404 107 T N 0.684 115.231 114.554 -0.012 0.000 2.815 107 T HA 0.665 5.015 4.350 0.000 0.000 0.289 107 T C -0.486 174.201 174.700 -0.022 0.000 1.000 107 T CA -0.520 61.569 62.100 -0.018 0.000 0.958 107 T CB 1.682 70.533 68.868 -0.028 0.000 0.944 107 T HN 0.518 nan 8.240 nan 0.000 0.442 108 S N 1.860 117.548 115.700 -0.019 0.000 2.851 108 S HA 0.863 5.333 4.470 0.000 0.000 0.313 108 S C -1.078 173.527 174.600 0.008 0.000 1.163 108 S CA -0.604 57.592 58.200 -0.007 0.000 0.850 108 S CB 1.754 64.953 63.200 -0.002 0.000 1.245 108 S HN 0.860 nan 8.310 nan 0.000 0.558 109 T N 1.483 116.067 114.554 0.050 0.000 2.928 109 T HA 0.402 4.752 4.350 0.000 0.000 0.296 109 T C -0.273 174.511 174.700 0.140 0.000 1.000 109 T CA -0.525 61.632 62.100 0.095 0.000 0.989 109 T CB 0.221 69.157 68.868 0.113 0.000 1.005 109 T HN 0.952 nan 8.240 nan 0.000 0.442 110 C N 3.099 122.515 119.300 0.194 0.000 2.637 110 C HA 0.363 4.823 4.460 0.000 0.000 0.418 110 C C 1.814 177.000 174.990 0.326 0.000 1.319 110 C CA -0.479 58.693 59.018 0.257 0.000 1.949 110 C CB -0.478 27.464 27.740 0.337 0.000 2.639 110 C HN 1.077 nan 8.230 nan 0.000 0.594 111 E N 2.608 122.973 120.200 0.274 0.000 2.358 111 E HA -0.112 4.238 4.350 0.000 0.000 0.195 111 E C 1.737 178.472 176.600 0.225 0.000 1.010 111 E CA 1.238 57.846 56.400 0.348 0.000 0.856 111 E CB -0.151 29.666 29.700 0.196 0.000 0.795 111 E HN 0.886 nan 8.360 nan 0.000 0.504 112 S N 0.696 116.498 115.700 0.169 0.000 2.383 112 S HA -0.160 4.310 4.470 0.000 0.000 0.227 112 S C 1.198 175.684 174.600 -0.190 0.000 1.026 112 S CA 1.278 59.476 58.200 -0.004 0.000 0.981 112 S CB -0.367 62.886 63.200 0.089 0.000 0.818 112 S HN 0.466 nan 8.310 nan 0.000 0.472 113 H N -1.229 117.927 119.070 0.144 0.000 3.233 113 H HA 0.426 4.982 4.556 0.000 0.000 0.263 113 H C -0.689 174.815 175.328 0.294 0.000 1.168 113 H CA -0.576 55.555 56.048 0.140 0.000 1.159 113 H CB 0.302 30.143 29.762 0.133 0.000 1.593 113 H HN 0.163 nan 8.280 nan 0.000 0.580 114 F N 0.620 120.692 119.950 0.203 0.000 3.039 114 F HA -0.200 4.327 4.527 0.000 0.000 0.287 114 F C -0.501 175.433 175.800 0.222 0.000 0.956 114 F CA -0.071 58.062 58.000 0.222 0.000 0.971 114 F CB -2.041 37.081 39.000 0.204 0.000 0.943 114 F HN -0.069 nan 8.300 nan 0.000 0.766 115 V N -0.491 119.634 119.914 0.351 0.000 2.815 115 V HA 0.432 4.552 4.120 0.000 0.000 0.314 115 V C 0.762 176.967 176.094 0.185 0.000 1.064 115 V CA -1.009 61.435 62.300 0.240 0.000 0.952 115 V CB 2.225 34.188 31.823 0.233 0.000 1.020 115 V HN 0.210 nan 8.190 nan 0.000 0.439 116 T N 4.853 119.489 114.554 0.137 0.000 2.905 116 T HA 0.192 4.543 4.350 0.000 0.000 0.299 116 T C -0.139 174.674 174.700 0.187 0.000 1.024 116 T CA 0.862 63.032 62.100 0.118 0.000 1.151 116 T CB -0.337 68.547 68.868 0.027 0.000 0.987 116 T HN 0.342 nan 8.240 nan 0.000 0.535 117 I N 3.267 123.875 120.570 0.063 0.000 2.389 117 I HA 0.271 4.441 4.170 0.000 0.000 0.288 117 I C -0.285 175.824 176.117 -0.013 0.000 0.999 117 I CA -0.733 60.519 61.300 -0.080 0.000 1.129 117 I CB 1.711 39.572 38.000 -0.231 0.000 1.288 117 I HN 0.529 nan 8.210 nan 0.000 0.444 118 D N 5.426 125.840 120.400 0.023 0.000 2.414 118 D HA 0.674 5.314 4.640 0.000 0.000 0.232 118 D C -0.262 176.035 176.300 -0.005 0.000 1.070 118 D CA -0.082 53.949 54.000 0.053 0.000 0.839 118 D CB 1.443 42.355 40.800 0.186 0.000 1.079 118 D HN 0.684 nan 8.370 nan 0.000 0.521 119 G N 2.238 111.030 108.800 -0.013 0.000 2.721 119 G HA2 0.595 4.555 3.960 0.000 0.000 0.296 119 G HA3 0.595 4.555 3.960 0.000 0.000 0.296 119 G C -1.308 173.586 174.900 -0.010 0.000 1.383 119 G CA -0.850 44.239 45.100 -0.018 0.000 0.788 119 G HN 0.323 nan 8.290 nan 0.000 0.500 120 K N -0.381 120.012 120.400 -0.013 0.000 2.482 120 K HA 0.670 4.990 4.320 0.000 0.000 0.251 120 K C -0.646 175.949 176.600 -0.007 0.000 0.936 120 K CA -0.583 55.697 56.287 -0.012 0.000 0.791 120 K CB 2.523 35.007 32.500 -0.026 0.000 1.213 120 K HN 0.719 nan 8.250 nan 0.000 0.428 121 A N 1.603 124.426 122.820 0.005 0.000 2.320 121 A HA 0.732 5.052 4.320 0.000 0.000 0.334 121 A C -0.652 176.943 177.584 0.019 0.000 1.147 121 A CA -0.458 51.591 52.037 0.020 0.000 0.820 121 A CB 1.314 20.336 19.000 0.036 0.000 1.218 121 A HN 0.538 nan 8.150 nan 0.000 0.482 122 T N 1.056 115.634 114.554 0.039 0.000 2.881 122 T HA 0.547 4.897 4.350 0.000 0.000 0.291 122 T C -0.987 173.811 174.700 0.164 0.000 0.990 122 T CA -0.236 61.893 62.100 0.049 0.000 0.976 122 T CB 1.168 70.001 68.868 -0.060 0.000 0.970 122 T HN 0.509 nan 8.240 nan 0.000 0.438 123 V N 2.306 122.313 119.914 0.155 0.000 2.680 123 V HA 0.963 5.083 4.120 0.000 0.000 0.309 123 V C -0.274 175.921 176.094 0.168 0.000 1.052 123 V CA -0.730 61.650 62.300 0.134 0.000 0.908 123 V CB 1.809 33.677 31.823 0.075 0.000 1.001 123 V HN 1.087 nan 8.190 nan 0.000 0.431 124 A N 3.887 126.720 122.820 0.022 0.000 2.556 124 A HA 1.043 5.363 4.320 0.000 0.000 0.294 124 A C -1.562 176.046 177.584 0.041 0.000 1.091 124 A CA -0.590 51.471 52.037 0.041 0.000 0.704 124 A CB 2.142 21.143 19.000 0.002 0.000 1.300 124 A HN 1.675 nan 8.150 nan 0.000 0.406 125 Y N -1.311 119.053 120.300 0.106 0.000 2.620 125 Y HA 0.692 5.242 4.550 0.000 0.000 0.331 125 Y C -1.817 174.226 175.900 0.238 0.000 1.173 125 Y CA -1.364 56.867 58.100 0.217 0.000 1.076 125 Y CB 0.643 39.158 38.460 0.091 0.000 1.336 125 Y HN 0.544 nan 8.280 nan 0.000 0.459 126 I N 4.249 124.908 120.570 0.149 0.000 2.307 126 I HA 0.389 4.559 4.170 0.000 0.000 0.289 126 I C -2.464 173.651 176.117 -0.004 0.000 1.021 126 I CA -2.119 59.143 61.300 -0.064 0.000 1.224 126 I CB 1.555 39.514 38.000 -0.068 0.000 1.376 126 I HN 0.395 nan 8.210 nan 0.000 0.470 127 P HA 0.066 nan 4.420 nan 0.000 0.267 127 P C -0.066 177.283 177.300 0.081 0.000 1.205 127 P CA 0.017 63.167 63.100 0.083 0.000 0.765 127 P CB 1.205 32.898 31.700 -0.011 0.000 0.828 128 K N 2.316 122.789 120.400 0.121 0.000 2.629 128 K HA 0.055 4.375 4.320 0.000 0.000 0.239 128 K C 0.626 177.262 176.600 0.059 0.000 1.102 128 K CA 0.263 56.592 56.287 0.070 0.000 1.019 128 K CB 0.018 32.560 32.500 0.070 0.000 1.481 128 K HN 0.203 nan 8.250 nan 0.000 0.455 129 D N 0.374 120.811 120.400 0.063 0.000 2.338 129 D HA 0.033 4.673 4.640 0.000 0.000 0.208 129 D C 0.132 176.467 176.300 0.058 0.000 0.997 129 D CA 0.395 54.424 54.000 0.049 0.000 0.880 129 D CB 0.782 41.605 40.800 0.038 0.000 0.980 129 D HN 0.247 nan 8.370 nan 0.000 0.509 130 S N -0.528 115.221 115.700 0.081 0.000 2.570 130 S HA 0.643 5.113 4.470 0.000 0.000 0.286 130 S C -0.611 174.075 174.600 0.144 0.000 1.099 130 S CA -0.836 57.415 58.200 0.086 0.000 0.913 130 S CB 2.641 65.877 63.200 0.059 0.000 1.085 130 S HN -0.187 nan 8.310 nan 0.000 0.480 131 V N 2.516 122.511 119.914 0.136 0.000 2.435 131 V HA 0.478 4.598 4.120 0.000 0.000 0.290 131 V C 0.020 176.197 176.094 0.139 0.000 1.030 131 V CA -0.793 61.630 62.300 0.205 0.000 0.881 131 V CB 1.386 33.296 31.823 0.145 0.000 0.983 131 V HN 0.949 nan 8.190 nan 0.000 0.445 132 I N 2.980 123.629 120.570 0.132 0.000 2.612 132 I HA 0.583 4.753 4.170 0.000 0.000 0.295 132 I C 1.078 177.223 176.117 0.047 0.000 1.011 132 I CA -0.131 61.179 61.300 0.015 0.000 1.326 132 I CB 1.228 39.146 38.000 -0.137 0.000 1.427 132 I HN 0.753 nan 8.210 nan 0.000 0.537 133 G N 6.366 115.176 108.800 0.017 0.000 2.313 133 G HA2 0.152 4.112 3.960 0.000 0.000 0.250 133 G HA3 0.152 4.112 3.960 0.000 0.000 0.250 133 G C 0.817 175.729 174.900 0.019 0.000 1.281 133 G CA -0.373 44.739 45.100 0.020 0.000 0.917 133 G HN 0.800 nan 8.290 nan 0.000 0.501 134 L N 2.573 123.819 121.223 0.040 0.000 2.021 134 L HA -0.259 4.081 4.340 0.000 0.000 0.215 134 L C 3.220 180.100 176.870 0.017 0.000 1.074 134 L CA 2.078 56.945 54.840 0.045 0.000 0.760 134 L CB -0.506 41.583 42.059 0.050 0.000 0.889 134 L HN 0.727 nan 8.230 nan 0.000 0.433 135 S N -0.846 114.856 115.700 0.002 0.000 2.442 135 S HA -0.148 4.322 4.470 0.000 0.000 0.236 135 S C 1.892 176.470 174.600 -0.037 0.000 1.007 135 S CA 0.667 58.858 58.200 -0.015 0.000 0.965 135 S CB -0.233 62.956 63.200 -0.020 0.000 0.773 135 S HN 0.300 nan 8.310 nan 0.000 0.504 136 K N 1.684 122.056 120.400 -0.045 0.000 2.097 136 K HA 0.124 4.444 4.320 0.000 0.000 0.206 136 K C 2.002 178.555 176.600 -0.079 0.000 1.049 136 K CA 1.107 57.345 56.287 -0.082 0.000 0.933 136 K CB -0.849 31.604 32.500 -0.078 0.000 0.717 136 K HN 0.504 nan 8.250 nan 0.000 0.442 137 I N 1.684 122.227 120.570 -0.044 0.000 2.179 137 I HA -0.306 3.864 4.170 0.000 0.000 0.242 137 I C 2.048 178.160 176.117 -0.009 0.000 1.088 137 I CA 1.152 62.438 61.300 -0.023 0.000 1.357 137 I CB -0.391 37.613 38.000 0.006 0.000 1.051 137 I HN 0.266 nan 8.210 nan 0.000 0.409 138 N N 0.953 119.647 118.700 -0.010 0.000 2.043 138 N HA -0.192 4.548 4.740 0.000 0.000 0.193 138 N C 1.944 177.439 175.510 -0.024 0.000 1.037 138 N CA 1.336 54.382 53.050 -0.008 0.000 0.851 138 N CB -0.238 38.243 38.487 -0.010 0.000 1.027 138 N HN 0.408 nan 8.380 nan 0.000 0.422 139 R N 0.770 121.233 120.500 -0.062 0.000 2.096 139 R HA -0.026 4.314 4.340 0.000 0.000 0.235 139 R C 2.297 178.521 176.300 -0.126 0.000 1.127 139 R CA 0.864 56.902 56.100 -0.104 0.000 0.968 139 R CB -0.355 29.851 30.300 -0.157 0.000 0.861 139 R HN 0.285 nan 8.270 nan 0.000 0.440 140 I N 0.266 120.764 120.570 -0.119 0.000 2.252 140 I HA -0.239 3.931 4.170 0.000 0.000 0.245 140 I C 2.303 178.503 176.117 0.138 0.000 1.102 140 I CA 1.026 62.287 61.300 -0.064 0.000 1.385 140 I CB -0.217 37.791 38.000 0.014 0.000 1.064 140 I HN -0.055 nan 8.210 nan 0.000 0.414 141 V N 0.331 120.315 119.914 0.115 0.000 2.287 141 V HA -0.298 3.822 4.120 0.000 0.000 0.248 141 V C 2.476 178.636 176.094 0.110 0.000 1.053 141 V CA 1.720 64.105 62.300 0.141 0.000 1.027 141 V CB -0.638 31.232 31.823 0.078 0.000 0.646 141 V HN 0.463 nan 8.190 nan 0.000 0.447 142 Q N -1.369 118.458 119.800 0.045 0.000 2.224 142 Q HA -0.136 4.204 4.340 0.000 0.000 0.203 142 Q C 2.053 178.048 176.000 -0.008 0.000 0.970 142 Q CA 1.405 57.215 55.803 0.012 0.000 0.865 142 Q CB -0.364 28.367 28.738 -0.012 0.000 0.922 142 Q HN 0.693 nan 8.270 nan 0.000 0.445 143 F N 0.524 120.342 119.950 -0.218 0.000 2.075 143 F HA -0.213 4.314 4.527 0.000 0.000 0.297 143 F C 1.685 177.270 175.800 -0.359 0.000 1.113 143 F CA 1.297 59.064 58.000 -0.388 0.000 1.218 143 F CB -0.443 38.147 39.000 -0.684 0.000 0.984 143 F HN -0.061 nan 8.300 nan 0.000 0.472 144 F N 0.506 120.399 119.950 -0.094 0.000 2.293 144 F HA 0.031 4.558 4.527 0.000 0.000 0.300 144 F C 2.531 178.242 175.800 -0.147 0.000 1.086 144 F CA 0.934 58.822 58.000 -0.187 0.000 1.375 144 F CB -1.456 37.547 39.000 0.006 0.000 1.045 144 F HN 0.087 nan 8.300 nan 0.000 0.516 145 A N -0.905 121.948 122.820 0.056 0.000 1.969 145 A HA -0.104 4.216 4.320 0.000 0.000 0.218 145 A C 1.483 179.054 177.584 -0.021 0.000 1.169 145 A CA 0.778 52.829 52.037 0.025 0.000 0.635 145 A CB -0.451 18.562 19.000 0.023 0.000 0.810 145 A HN 0.161 nan 8.150 nan 0.000 0.445 146 Q N 0.966 120.715 119.800 -0.085 0.000 3.184 146 Q HA 0.300 4.640 4.340 0.000 0.000 0.288 146 Q C -0.613 175.363 176.000 -0.040 0.000 1.412 146 Q CA 0.478 56.235 55.803 -0.076 0.000 0.991 146 Q CB -0.390 28.278 28.738 -0.116 0.000 1.688 146 Q HN 0.578 nan 8.270 nan 0.000 0.554 147 R N 0.051 120.582 120.500 0.052 0.000 2.690 147 R HA 0.389 4.729 4.340 0.000 0.000 0.269 147 R C -2.916 173.404 176.300 0.033 0.000 1.037 147 R CA -2.018 54.104 56.100 0.037 0.000 0.877 147 R CB 1.368 31.612 30.300 -0.093 0.000 1.255 147 R HN 0.007 nan 8.270 nan 0.000 0.467 148 P HA 0.072 nan 4.420 nan 0.000 0.271 148 P C -0.907 176.379 177.300 -0.023 0.000 1.233 148 P CA 0.072 63.067 63.100 -0.176 0.000 0.764 148 P CB 0.798 32.273 31.700 -0.375 0.000 0.825 149 Q N 1.503 121.336 119.800 0.056 0.000 2.552 149 Q HA 0.632 4.972 4.340 0.000 0.000 0.289 149 Q C -1.074 174.988 176.000 0.104 0.000 1.097 149 Q CA -0.928 54.915 55.803 0.066 0.000 0.812 149 Q CB 2.467 31.241 28.738 0.061 0.000 1.460 149 Q HN 0.069 nan 8.270 nan 0.000 0.452 150 V N 1.716 121.684 119.914 0.091 0.000 2.447 150 V HA 0.107 4.227 4.120 0.000 0.000 0.292 150 V C 1.087 177.241 176.094 0.100 0.000 1.021 150 V CA -0.327 62.035 62.300 0.104 0.000 0.850 150 V CB 1.566 33.427 31.823 0.063 0.000 1.005 150 V HN 0.788 nan 8.190 nan 0.000 0.426 151 Q N 2.774 122.666 119.800 0.152 0.000 2.133 151 Q HA -0.281 4.059 4.340 0.000 0.000 0.208 151 Q C 1.532 177.576 176.000 0.074 0.000 0.991 151 Q CA 2.676 58.555 55.803 0.127 0.000 0.867 151 Q CB 0.296 29.158 28.738 0.207 0.000 0.911 151 Q HN 0.878 nan 8.270 nan 0.000 0.417 152 E N -0.237 119.999 120.200 0.061 0.000 2.110 152 E HA -0.173 4.177 4.350 0.000 0.000 0.193 152 E C 1.863 178.475 176.600 0.020 0.000 0.988 152 E CA 1.159 57.580 56.400 0.035 0.000 0.804 152 E CB -0.125 29.591 29.700 0.026 0.000 0.745 152 E HN 0.263 nan 8.360 nan 0.000 0.458 153 R N 0.241 120.753 120.500 0.021 0.000 2.062 153 R HA -0.074 4.266 4.340 0.000 0.000 0.226 153 R C 2.210 178.499 176.300 -0.018 0.000 1.125 153 R CA 0.736 56.836 56.100 0.001 0.000 0.966 153 R CB -0.328 29.977 30.300 0.010 0.000 0.861 153 R HN 0.199 nan 8.270 nan 0.000 0.433 154 L N 1.302 122.528 121.223 0.005 0.000 1.997 154 L HA -0.213 4.127 4.340 0.000 0.000 0.216 154 L C 1.958 178.814 176.870 -0.024 0.000 1.074 154 L CA 2.401 57.242 54.840 0.003 0.000 0.763 154 L CB -1.034 41.051 42.059 0.043 0.000 0.890 154 L HN 0.218 nan 8.230 nan 0.000 0.434 155 T N -0.736 113.817 114.554 -0.002 0.000 2.759 155 T HA -0.203 4.147 4.350 0.000 0.000 0.269 155 T C 1.827 176.503 174.700 -0.039 0.000 1.042 155 T CA 1.480 63.577 62.100 -0.005 0.000 1.140 155 T CB -0.255 68.623 68.868 0.016 0.000 0.864 155 T HN 0.418 nan 8.240 nan 0.000 0.455 156 Q N 1.216 120.986 119.800 -0.049 0.000 2.046 156 Q HA -0.066 4.274 4.340 0.000 0.000 0.200 156 Q C 2.551 178.477 176.000 -0.123 0.000 0.975 156 Q CA 1.390 57.155 55.803 -0.064 0.000 0.836 156 Q CB -0.468 28.242 28.738 -0.047 0.000 0.896 156 Q HN 0.662 nan 8.270 nan 0.000 0.428 157 Q N 0.220 119.901 119.800 -0.199 0.000 2.045 157 Q HA -0.156 4.184 4.340 0.000 0.000 0.206 157 Q C 2.273 177.963 176.000 -0.518 0.000 0.991 157 Q CA 1.350 56.897 55.803 -0.426 0.000 0.851 157 Q CB -0.281 28.086 28.738 -0.617 0.000 0.911 157 Q HN 0.371 nan 8.270 nan 0.000 0.418 158 I N 0.372 120.739 120.570 -0.338 0.000 2.208 158 I HA -0.293 3.877 4.170 0.000 0.000 0.245 158 I C 2.378 178.461 176.117 -0.058 0.000 1.097 158 I CA 0.724 61.958 61.300 -0.110 0.000 1.363 158 I CB -0.316 37.702 38.000 0.030 0.000 1.051 158 I HN 0.223 nan 8.210 nan 0.000 0.413 159 L N 0.903 122.082 121.223 -0.074 0.000 1.989 159 L HA -0.229 4.111 4.340 0.000 0.000 0.211 159 L C 2.385 179.233 176.870 -0.037 0.000 1.071 159 L CA 1.985 56.792 54.840 -0.055 0.000 0.749 159 L CB -0.472 41.551 42.059 -0.059 0.000 0.890 159 L HN 0.070 nan 8.230 nan 0.000 0.431 160 I N 0.304 120.842 120.570 -0.053 0.000 2.127 160 I HA -0.275 3.895 4.170 0.000 0.000 0.241 160 I C 2.781 178.909 176.117 0.019 0.000 1.075 160 I CA 1.547 62.833 61.300 -0.024 0.000 1.334 160 I CB -2.132 35.844 38.000 -0.039 0.000 1.040 160 I HN 0.400 nan 8.210 nan 0.000 0.405 161 A N 1.220 124.061 122.820 0.036 0.000 1.873 161 A HA -0.214 4.106 4.320 0.000 0.000 0.218 161 A C 2.449 180.129 177.584 0.160 0.000 1.193 161 A CA 1.790 53.945 52.037 0.197 0.000 0.629 161 A CB -1.045 18.215 19.000 0.433 0.000 0.826 161 A HN 0.426 nan 8.150 nan 0.000 0.447 162 L N -1.132 120.148 121.223 0.096 0.000 2.046 162 L HA -0.265 4.075 4.340 0.000 0.000 0.208 162 L C 2.956 179.828 176.870 0.003 0.000 1.077 162 L CA 1.729 56.586 54.840 0.028 0.000 0.747 162 L CB -0.682 41.364 42.059 -0.022 0.000 0.896 162 L HN 0.502 nan 8.230 nan 0.000 0.432 163 Q N -0.666 119.142 119.800 0.015 0.000 2.096 163 Q HA -0.197 4.143 4.340 0.000 0.000 0.204 163 Q C 2.182 178.197 176.000 0.026 0.000 0.982 163 Q CA 2.164 57.980 55.803 0.022 0.000 0.850 163 Q CB -0.312 28.440 28.738 0.024 0.000 0.901 163 Q HN 0.503 nan 8.270 nan 0.000 0.422 164 T N 1.540 116.116 114.554 0.035 0.000 2.622 164 T HA -0.158 4.192 4.350 0.000 0.000 0.266 164 T C 1.903 176.626 174.700 0.037 0.000 1.047 164 T CA 1.205 63.327 62.100 0.037 0.000 1.159 164 T CB -0.379 68.520 68.868 0.051 0.000 0.863 164 T HN 0.175 nan 8.240 nan 0.000 0.422 165 L N 0.367 121.623 121.223 0.055 0.000 2.042 165 L HA -0.045 4.295 4.340 0.000 0.000 0.210 165 L C 2.352 179.227 176.870 0.008 0.000 1.076 165 L CA 1.212 56.080 54.840 0.047 0.000 0.749 165 L CB -0.569 41.534 42.059 0.072 0.000 0.893 165 L HN 0.250 nan 8.230 nan 0.000 0.432 166 L N -0.463 120.748 121.223 -0.020 0.000 2.554 166 L HA 0.138 4.478 4.340 0.000 0.000 0.226 166 L C 1.331 178.216 176.870 0.024 0.000 1.137 166 L CA 0.359 55.182 54.840 -0.029 0.000 0.863 166 L CB -0.619 41.377 42.059 -0.105 0.000 0.985 166 L HN 0.462 nan 8.230 nan 0.000 0.451 167 G N 1.355 110.170 108.800 0.026 0.000 2.323 167 G HA2 -0.250 3.711 3.960 0.000 0.000 0.292 167 G HA3 -0.250 3.711 3.960 0.000 0.000 0.292 167 G C 0.021 174.947 174.900 0.043 0.000 1.040 167 G CA 0.615 45.734 45.100 0.031 0.000 0.942 167 G HN 0.348 nan 8.290 nan 0.000 0.506 168 T N -1.158 113.427 114.554 0.052 0.000 2.942 168 T HA 0.440 4.790 4.350 0.000 0.000 0.327 168 T C 0.523 175.264 174.700 0.068 0.000 1.360 168 T CA -0.697 61.443 62.100 0.067 0.000 1.055 168 T CB 1.462 70.396 68.868 0.109 0.000 1.261 168 T HN -0.003 nan 8.240 nan 0.000 0.485 169 N N 0.991 119.728 118.700 0.062 0.000 2.392 169 N HA 0.022 4.762 4.740 0.000 0.000 0.177 169 N C 0.070 175.646 175.510 0.109 0.000 1.066 169 N CA 0.130 53.218 53.050 0.063 0.000 0.895 169 N CB 0.078 38.589 38.487 0.040 0.000 0.988 169 N HN 0.412 nan 8.380 nan 0.000 0.457 170 N N 1.439 120.217 118.700 0.130 0.000 2.892 170 N HA 0.061 4.801 4.740 0.000 0.000 0.300 170 N C -0.743 175.039 175.510 0.453 0.000 1.211 170 N CA 0.283 53.462 53.050 0.214 0.000 1.158 170 N CB 0.235 38.756 38.487 0.057 0.000 1.455 170 N HN -0.087 nan 8.380 nan 0.000 0.524 171 V N -0.201 119.932 119.914 0.365 0.000 2.925 171 V HA 0.850 4.970 4.120 0.000 0.000 0.311 171 V C -0.460 175.411 176.094 -0.372 0.000 1.104 171 V CA -1.147 61.190 62.300 0.062 0.000 0.954 171 V CB 2.112 33.947 31.823 0.019 0.000 1.022 171 V HN 0.399 nan 8.190 nan 0.000 0.427 172 A N 2.877 125.163 122.820 -0.890 0.000 2.455 172 A HA 0.928 5.248 4.320 0.000 0.000 0.300 172 A C -1.470 175.705 177.584 -0.681 0.000 1.040 172 A CA -0.552 50.789 52.037 -1.159 0.000 0.697 172 A CB 2.029 19.452 19.000 -2.629 0.000 1.265 172 A HN 0.773 nan 8.150 nan 0.000 0.407 173 V N 1.103 120.842 119.914 -0.293 0.000 2.638 173 V HA 0.804 4.924 4.120 0.000 0.000 0.306 173 V C -0.045 176.124 176.094 0.126 0.000 1.052 173 V CA -0.454 61.834 62.300 -0.019 0.000 0.885 173 V CB 1.934 33.741 31.823 -0.027 0.000 0.999 173 V HN 1.006 nan 8.190 nan 0.000 0.424 174 S N 4.882 120.702 115.700 0.200 0.000 2.547 174 S HA 0.833 5.303 4.470 0.000 0.000 0.281 174 S C -1.239 173.402 174.600 0.068 0.000 1.118 174 S CA -0.454 57.831 58.200 0.143 0.000 0.947 174 S CB 1.082 64.359 63.200 0.129 0.000 1.053 174 S HN 0.565 nan 8.310 nan 0.000 0.482 175 I N 3.328 123.926 120.570 0.046 0.000 2.582 175 I HA 0.441 4.611 4.170 0.000 0.000 0.292 175 I C -1.086 175.044 176.117 0.021 0.000 1.066 175 I CA -0.660 60.657 61.300 0.030 0.000 1.053 175 I CB 2.165 40.187 38.000 0.037 0.000 1.241 175 I HN 0.590 nan 8.210 nan 0.000 0.421 176 D N 5.546 125.949 120.400 0.005 0.000 2.492 176 D HA 0.730 5.370 4.640 0.000 0.000 0.248 176 D C -1.428 174.872 176.300 0.001 0.000 1.101 176 D CA -0.095 53.906 54.000 0.002 0.000 0.840 176 D CB 2.376 43.163 40.800 -0.023 0.000 1.209 176 D HN 0.688 nan 8.370 nan 0.000 0.524 177 A N 2.795 125.626 122.820 0.017 0.000 2.594 177 A HA 0.610 4.930 4.320 0.000 0.000 0.291 177 A C -1.497 176.094 177.584 0.012 0.000 1.105 177 A CA -0.597 51.433 52.037 -0.012 0.000 0.694 177 A CB 1.800 20.756 19.000 -0.073 0.000 1.291 177 A HN 0.308 nan 8.150 nan 0.000 0.410 178 V N 2.495 122.372 119.914 -0.062 0.000 2.417 178 V HA 0.376 4.496 4.120 0.000 0.000 0.291 178 V C -0.628 175.358 176.094 -0.181 0.000 1.024 178 V CA -0.441 61.791 62.300 -0.114 0.000 0.861 178 V CB 1.294 32.984 31.823 -0.222 0.000 0.985 178 V HN 0.859 nan 8.190 nan 0.000 0.436 179 H N 4.912 123.875 119.070 -0.179 0.000 2.519 179 H HA 0.231 4.787 4.556 0.000 0.000 0.316 179 H C -0.322 174.897 175.328 -0.180 0.000 1.065 179 H CA -0.198 55.797 56.048 -0.089 0.000 1.264 179 H CB 1.542 31.285 29.762 -0.031 0.000 1.413 179 H HN 0.653 nan 8.280 nan 0.000 0.465 180 Y N 0.998 121.346 120.300 0.080 0.000 2.616 180 Y HA -0.146 4.404 4.550 0.000 0.000 0.296 180 Y C 2.537 178.447 175.900 0.017 0.000 1.154 180 Y CA 0.468 58.593 58.100 0.042 0.000 1.325 180 Y CB -0.064 38.411 38.460 0.025 0.000 1.007 180 Y HN 0.665 nan 8.280 nan 0.000 0.542 181 C N -3.514 115.843 119.300 0.096 0.000 2.481 181 C HA 0.093 4.553 4.460 0.000 0.000 0.275 181 C C 2.050 176.976 174.990 -0.107 0.000 1.419 181 C CA 0.025 58.993 59.018 -0.083 0.000 1.773 181 C CB -1.286 26.341 27.740 -0.188 0.000 1.862 181 C HN 0.254 nan 8.230 nan 0.000 0.530 182 V N 0.939 120.828 119.914 -0.042 0.000 2.672 182 V HA 0.007 4.127 4.120 0.000 0.000 0.242 182 V C 2.796 178.858 176.094 -0.054 0.000 1.059 182 V CA 1.773 64.039 62.300 -0.057 0.000 1.081 182 V CB -0.556 31.232 31.823 -0.058 0.000 0.752 182 V HN 0.532 nan 8.190 nan 0.000 0.472 183 K N 1.015 121.368 120.400 -0.078 0.000 2.044 183 K HA 0.039 4.359 4.320 0.000 0.000 0.204 183 K C 1.694 178.303 176.600 0.015 0.000 1.049 183 K CA 1.412 57.648 56.287 -0.084 0.000 0.945 183 K CB -0.153 32.184 32.500 -0.271 0.000 0.724 183 K HN 0.388 nan 8.250 nan 0.000 0.440 184 A N 1.125 124.006 122.820 0.100 0.000 2.415 184 A HA 0.177 4.497 4.320 0.000 0.000 0.248 184 A C 0.360 177.984 177.584 0.067 0.000 1.299 184 A CA -0.370 51.746 52.037 0.133 0.000 0.899 184 A CB -0.026 19.120 19.000 0.242 0.000 0.997 184 A HN 0.295 nan 8.150 nan 0.000 0.506 185 R N -2.920 117.596 120.500 0.026 0.000 2.741 185 R HA 0.455 4.795 4.340 0.000 0.000 0.274 185 R C 0.805 177.090 176.300 -0.025 0.000 1.029 185 R CA 0.133 56.232 56.100 -0.002 0.000 0.880 185 R CB -0.117 30.168 30.300 -0.024 0.000 1.264 185 R HN 0.924 nan 8.270 nan 0.000 0.465 186 G N 1.933 110.720 108.800 -0.022 0.000 2.672 186 G HA2 -0.414 3.546 3.960 0.000 0.000 0.332 186 G HA3 -0.414 3.546 3.960 0.000 0.000 0.332 186 G C 0.692 175.586 174.900 -0.011 0.000 1.213 186 G CA 0.864 45.953 45.100 -0.018 0.000 0.980 186 G HN 0.610 nan 8.290 nan 0.000 0.548 187 I N 2.511 123.071 120.570 -0.018 0.000 2.756 187 I HA 0.117 4.287 4.170 0.000 0.000 0.262 187 I C 1.625 177.735 176.117 -0.012 0.000 1.225 187 I CA 1.410 62.702 61.300 -0.014 0.000 1.472 187 I CB -0.490 37.499 38.000 -0.018 0.000 1.094 187 I HN 0.504 nan 8.210 nan 0.000 0.454 188 R N 1.312 121.804 120.500 -0.014 0.000 3.251 188 R HA -0.220 4.120 4.340 0.000 0.000 0.249 188 R C -0.268 176.025 176.300 -0.011 0.000 0.949 188 R CA 0.736 56.832 56.100 -0.006 0.000 0.645 188 R CB -2.182 28.121 30.300 0.005 0.000 1.065 188 R HN 0.413 nan 8.270 nan 0.000 0.452 189 D N 0.056 120.442 120.400 -0.024 0.000 2.374 189 D HA 0.263 4.903 4.640 0.000 0.000 0.240 189 D C 1.050 177.329 176.300 -0.034 0.000 1.229 189 D CA 0.474 54.459 54.000 -0.025 0.000 0.895 189 D CB 0.921 41.702 40.800 -0.031 0.000 1.046 189 D HN 0.365 nan 8.370 nan 0.000 0.498 190 A N 2.871 125.679 122.820 -0.020 0.000 2.119 190 A HA -0.097 4.223 4.320 0.000 0.000 0.217 190 A C 1.844 179.413 177.584 -0.025 0.000 1.153 190 A CA 1.623 53.648 52.037 -0.019 0.000 0.692 190 A CB -0.183 18.819 19.000 0.003 0.000 0.799 190 A HN 0.606 nan 8.150 nan 0.000 0.458 191 T N -2.721 111.821 114.554 -0.022 0.000 2.990 191 T HA 0.170 4.520 4.350 0.000 0.000 0.250 191 T C 1.028 175.715 174.700 -0.021 0.000 1.041 191 T CA 0.576 62.666 62.100 -0.016 0.000 1.010 191 T CB -0.570 68.295 68.868 -0.006 0.000 1.003 191 T HN 0.508 nan 8.240 nan 0.000 0.499 192 S N 1.230 116.913 115.700 -0.029 0.000 2.592 192 S HA 0.742 5.212 4.470 0.000 0.000 0.271 192 S C -0.133 174.450 174.600 -0.029 0.000 1.326 192 S CA -0.437 57.748 58.200 -0.026 0.000 1.024 192 S CB 1.114 64.297 63.200 -0.028 0.000 0.921 192 S HN 0.905 nan 8.310 nan 0.000 0.527 193 A N 1.585 124.398 122.820 -0.012 0.000 2.572 193 A HA 0.736 5.056 4.320 0.000 0.000 0.295 193 A C -0.400 177.195 177.584 0.018 0.000 1.072 193 A CA -0.903 51.137 52.037 0.004 0.000 0.691 193 A CB 1.469 20.466 19.000 -0.004 0.000 1.291 193 A HN 0.809 nan 8.150 nan 0.000 0.404 194 T N 1.893 116.479 114.554 0.053 0.000 2.797 194 T HA 0.630 4.980 4.350 0.000 0.000 0.279 194 T C -0.437 174.293 174.700 0.050 0.000 0.991 194 T CA -0.146 61.984 62.100 0.049 0.000 0.979 194 T CB 1.255 70.162 68.868 0.065 0.000 0.943 194 T HN 0.600 nan 8.240 nan 0.000 0.444 195 T N 3.195 117.767 114.554 0.031 0.000 2.786 195 T HA 0.623 4.973 4.350 0.000 0.000 0.283 195 T C 0.142 174.862 174.700 0.034 0.000 0.992 195 T CA -0.878 61.237 62.100 0.026 0.000 0.954 195 T CB 0.998 69.872 68.868 0.010 0.000 0.934 195 T HN 0.736 nan 8.240 nan 0.000 0.440 196 T N -0.146 114.434 114.554 0.043 0.000 2.887 196 T HA 0.849 5.199 4.350 0.000 0.000 0.288 196 T C -0.176 174.558 174.700 0.056 0.000 1.021 196 T CA -0.928 61.200 62.100 0.046 0.000 1.000 196 T CB 1.865 70.762 68.868 0.049 0.000 1.034 196 T HN 0.635 nan 8.240 nan 0.000 0.467 197 T N -1.365 113.226 114.554 0.062 0.000 2.903 197 T HA 0.727 5.077 4.350 0.000 0.000 0.299 197 T C -0.901 173.829 174.700 0.051 0.000 1.093 197 T CA -0.849 61.301 62.100 0.084 0.000 1.002 197 T CB 1.774 70.725 68.868 0.137 0.000 1.127 197 T HN 0.583 nan 8.240 nan 0.000 0.488 198 S N 1.880 117.596 115.700 0.025 0.000 2.789 198 S HA 0.490 4.960 4.470 0.000 0.000 0.286 198 S C -0.628 173.938 174.600 -0.058 0.000 1.153 198 S CA -0.769 57.425 58.200 -0.011 0.000 1.084 198 S CB 0.260 63.443 63.200 -0.027 0.000 1.036 198 S HN 0.664 nan 8.310 nan 0.000 0.484 199 L N 2.717 123.925 121.223 -0.025 0.000 2.295 199 L HA 0.799 5.139 4.340 0.000 0.000 0.285 199 L C 0.748 177.629 176.870 0.017 0.000 1.035 199 L CA -0.584 54.233 54.840 -0.037 0.000 0.806 199 L CB 1.413 43.502 42.059 0.051 0.000 1.214 199 L HN 0.690 nan 8.230 nan 0.000 0.426 200 G N 0.631 109.462 108.800 0.052 0.000 2.498 200 G HA2 0.590 4.551 3.960 0.000 0.000 0.312 200 G HA3 0.590 4.551 3.960 0.000 0.000 0.312 200 G C 0.236 175.228 174.900 0.155 0.000 1.230 200 G CA -0.022 45.130 45.100 0.087 0.000 0.968 200 G HN 0.887 nan 8.290 nan 0.000 0.481 201 G N -0.140 108.707 108.800 0.079 0.000 2.672 201 G HA2 -0.334 3.626 3.960 0.000 0.000 0.324 201 G HA3 -0.334 3.626 3.960 0.000 0.000 0.324 201 G C 1.449 176.343 174.900 -0.011 0.000 1.286 201 G CA 0.759 45.880 45.100 0.034 0.000 1.004 201 G HN 1.083 nan 8.290 nan 0.000 0.548 202 L N -0.298 120.856 121.223 -0.115 0.000 2.189 202 L HA -0.061 4.279 4.340 0.000 0.000 0.214 202 L C 2.895 179.632 176.870 -0.222 0.000 1.097 202 L CA 1.656 56.365 54.840 -0.218 0.000 0.764 202 L CB -0.467 41.381 42.059 -0.352 0.000 0.900 202 L HN 0.424 nan 8.230 nan 0.000 0.436 203 F N 0.056 119.969 119.950 -0.061 0.000 2.293 203 F HA -0.189 4.338 4.527 0.000 0.000 0.300 203 F C 2.507 178.281 175.800 -0.043 0.000 1.086 203 F CA 1.252 59.207 58.000 -0.074 0.000 1.375 203 F CB -0.278 38.615 39.000 -0.179 0.000 1.045 203 F HN -0.027 nan 8.300 nan 0.000 0.516 204 K N -0.039 120.432 120.400 0.119 0.000 2.121 204 K HA 0.040 4.361 4.320 0.000 0.000 0.203 204 K C 2.134 178.746 176.600 0.020 0.000 1.041 204 K CA 1.219 57.547 56.287 0.068 0.000 0.969 204 K CB -0.380 32.152 32.500 0.053 0.000 0.799 204 K HN -0.046 nan 8.250 nan 0.000 0.456 205 S N 0.054 115.751 115.700 -0.005 0.000 2.344 205 S HA -0.089 4.381 4.470 0.000 0.000 0.217 205 S C 0.954 175.524 174.600 -0.049 0.000 1.033 205 S CA 1.143 59.326 58.200 -0.029 0.000 1.017 205 S CB -0.507 62.669 63.200 -0.040 0.000 0.941 205 S HN 0.340 nan 8.310 nan 0.000 0.430 206 S N 0.962 116.618 115.700 -0.075 0.000 2.465 206 S HA 0.208 4.678 4.470 0.000 0.000 0.279 206 S C 0.757 175.291 174.600 -0.109 0.000 1.201 206 S CA -0.566 57.579 58.200 -0.091 0.000 1.053 206 S CB 1.091 64.224 63.200 -0.112 0.000 0.953 206 S HN 0.431 nan 8.310 nan 0.000 0.488 207 Q N 3.987 123.703 119.800 -0.139 0.000 2.224 207 Q HA -0.141 4.199 4.340 0.000 0.000 0.203 207 Q C 1.802 177.652 176.000 -0.251 0.000 0.970 207 Q CA 1.699 57.335 55.803 -0.278 0.000 0.865 207 Q CB -0.116 28.457 28.738 -0.274 0.000 0.922 207 Q HN 0.891 nan 8.270 nan 0.000 0.445 208 N N -0.757 117.873 118.700 -0.115 0.000 2.039 208 N HA -0.157 4.583 4.740 0.000 0.000 0.193 208 N C 1.474 176.979 175.510 -0.009 0.000 1.044 208 N CA 2.504 55.528 53.050 -0.043 0.000 0.847 208 N CB -0.406 38.059 38.487 -0.038 0.000 1.030 208 N HN 0.094 nan 8.380 nan 0.000 0.422 209 T N 0.218 114.742 114.554 -0.050 0.000 2.708 209 T HA -0.132 4.218 4.350 0.000 0.000 0.266 209 T C 1.838 176.613 174.700 0.123 0.000 1.037 209 T CA 1.220 63.288 62.100 -0.053 0.000 1.146 209 T CB -0.368 68.342 68.868 -0.264 0.000 0.865 209 T HN 0.308 nan 8.240 nan 0.000 0.435 210 R N 0.397 120.959 120.500 0.104 0.000 2.094 210 R HA -0.173 4.167 4.340 0.000 0.000 0.239 210 R C 2.192 178.712 176.300 0.367 0.000 1.137 210 R CA 1.964 58.211 56.100 0.246 0.000 0.943 210 R CB -0.404 29.931 30.300 0.058 0.000 0.850 210 R HN 0.628 nan 8.270 nan 0.000 0.433 211 H N -0.830 118.339 119.070 0.164 0.000 2.495 211 H HA -0.014 4.542 4.556 0.000 0.000 0.287 211 H C 1.837 177.242 175.328 0.128 0.000 1.033 211 H CA 0.852 56.976 56.048 0.128 0.000 1.307 211 H CB 0.275 30.086 29.762 0.081 0.000 1.401 211 H HN 0.464 nan 8.280 nan 0.000 0.555 212 E N 0.521 120.881 120.200 0.267 0.000 2.072 212 E HA -0.162 4.188 4.350 0.000 0.000 0.191 212 E C 1.651 178.390 176.600 0.232 0.000 0.985 212 E CA 0.860 57.382 56.400 0.204 0.000 0.801 212 E CB -0.042 29.764 29.700 0.177 0.000 0.750 212 E HN 0.349 nan 8.360 nan 0.000 0.452 213 F N 1.580 121.644 119.950 0.190 0.000 2.084 213 F HA -0.139 4.388 4.527 0.000 0.000 0.296 213 F C 1.890 177.730 175.800 0.068 0.000 1.111 213 F CA 1.252 59.339 58.000 0.145 0.000 1.224 213 F CB -0.223 38.898 39.000 0.203 0.000 0.991 213 F HN -0.100 nan 8.300 nan 0.000 0.471 214 L N 0.310 121.573 121.223 0.067 0.000 2.042 214 L HA -0.243 4.097 4.340 0.000 0.000 0.210 214 L C 2.746 179.535 176.870 -0.135 0.000 1.076 214 L CA 1.906 56.694 54.840 -0.087 0.000 0.749 214 L CB -0.866 41.256 42.059 0.106 0.000 0.893 214 L HN 0.177 nan 8.230 nan 0.000 0.432 215 R N 0.635 121.113 120.500 -0.037 0.000 2.096 215 R HA -0.176 4.164 4.340 0.000 0.000 0.235 215 R C 2.303 178.578 176.300 -0.041 0.000 1.127 215 R CA 1.441 57.537 56.100 -0.006 0.000 0.968 215 R CB -0.230 30.100 30.300 0.050 0.000 0.861 215 R HN 0.321 nan 8.270 nan 0.000 0.440 216 A N 1.037 123.755 122.820 -0.170 0.000 1.933 216 A HA 0.018 4.338 4.320 0.000 0.000 0.218 216 A C 1.001 178.181 177.584 -0.673 0.000 1.175 216 A CA 0.872 52.667 52.037 -0.403 0.000 0.628 216 A CB -0.372 18.454 19.000 -0.289 0.000 0.814 216 A HN 0.168 nan 8.150 nan 0.000 0.444 217 V N 0.303 119.901 119.914 -0.528 0.000 2.617 217 V HA 0.198 4.318 4.120 0.000 0.000 0.304 217 V C 0.796 176.748 176.094 -0.237 0.000 1.040 217 V CA 0.716 62.752 62.300 -0.439 0.000 1.149 217 V CB -0.295 31.265 31.823 -0.438 0.000 0.914 217 V HN 0.846 nan 8.190 nan 0.000 0.487 218 R N 3.411 123.803 120.500 -0.179 0.000 2.233 218 R HA -0.167 4.173 4.340 0.000 0.000 0.355 218 R C -1.279 175.121 176.300 0.167 0.000 1.099 218 R CA 0.550 56.619 56.100 -0.052 0.000 0.867 218 R CB -1.905 28.368 30.300 -0.045 0.000 2.603 218 R HN 0.880 nan 8.270 nan 0.000 0.487 219 H N 3.955 122.974 119.070 -0.085 0.000 2.887 219 H HA 0.284 4.840 4.556 0.000 0.000 0.300 219 H C -0.458 174.859 175.328 -0.019 0.000 1.038 219 H CA -0.637 55.392 56.048 -0.031 0.000 1.352 219 H CB 0.671 30.419 29.762 -0.023 0.000 1.473 219 H HN 0.348 nan 8.280 nan 0.000 0.503 220 H N 3.912 123.019 119.070 0.061 0.000 3.217 220 H HA -0.078 4.478 4.556 0.000 0.000 0.272 220 H C 0.308 175.650 175.328 0.023 0.000 0.929 220 H CA 0.828 56.892 56.048 0.028 0.000 1.425 220 H CB -0.331 29.432 29.762 0.003 0.000 1.505 220 H HN 0.795 nan 8.280 nan 0.000 0.542 221 N N 0.000 118.786 118.700 0.143 0.000 1.763 221 N HA 0.000 4.740 4.740 0.000 0.000 0.220 221 N CA 0.000 53.111 53.050 0.102 0.000 0.885 221 N CB 0.000 38.557 38.487 0.116 0.000 1.341 221 N HN 0.000 nan 8.380 nan 0.000 0.667